We present a model for the ab initio calculation of the nuclear magnetic shielding tensors for molecules in liquid crystalline solvents. The electrostatic interactions between the solute and the anisotropic solvent are described within the integral equation formalism (IEF) framework and the shielding tensors are calculated at the density functional theory linked to the gauge invariant atomic orbital (GIAO) approach. The IEF–GIAO approach is tested on the calculation of the shielding tensors for the different nuclei of CH3CN and C6H5NO2 in positive and negative anisotropic solvents.
Ab-initio model to predict NMR shielding tensors for solutes in liquid crystals
MENNUCCI, BENEDETTA;
2003-01-01
Abstract
We present a model for the ab initio calculation of the nuclear magnetic shielding tensors for molecules in liquid crystalline solvents. The electrostatic interactions between the solute and the anisotropic solvent are described within the integral equation formalism (IEF) framework and the shielding tensors are calculated at the density functional theory linked to the gauge invariant atomic orbital (GIAO) approach. The IEF–GIAO approach is tested on the calculation of the shielding tensors for the different nuclei of CH3CN and C6H5NO2 in positive and negative anisotropic solvents.File in questo prodotto:
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